Ligand profile

CHEMBL3337748

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2384 — methionine aminopeptidase, type I

Via homolog UniProt P0AE18 Formula C₁₀H₇ClO
pchembl 6.64 ~229.1 nM
Mol. weight 178.62 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3337748
UniProt (similar protein)
P0AE18
pchembl
6.640 (~229.1 nM)
Target protein
VK055_2384

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 178.62 Da
LogP (Crippen) 2.64
H-bond donors 0
H-bond acceptors 1
TPSA 17.07 Ų
Rotatable bonds 0
Aromatic rings 1 / 2
Heavy atoms 12
Fraction sp³ C 0.10
Formula C₁₀H₇ClO

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 17.1
  • −1 ≤ LogP ≤ 5 2.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 178.6
  • LogP ≤ 5 2.64
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 17.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C1Cc2cc(Cl)ccc2C1=O
InChI 
InChI=1S/C10H7ClO/c1-6-4-7-5-8(11)2-3-9(7)10(6)12/h2-3,5H,1,4H2
InChIKey 
DZZIDDGXTTVGSU-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
ChEMBL
Binding sites
PF00557

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2384.

PDB 46

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)